GENERAL INFO

Title: 000193642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 5 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1800.03460139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7242 4.6357 -4.3136 6.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3365 -156.5556 -183.1694 4.7529 -8.4686 -10.7194

JOB |

Energies

Energy Value Units
SCF Done: -1800.03448428 Eh
Zero-point correction 0.398565 Eh
Thermal correction to Energy 0.428233 Eh
Thermal correction to Enthalpy 0.429177 Eh
Thermal correction to Gibbs Free Energy 0.335137 Eh
Sum of electronic and zero-point Energies -1799.635919 Eh
Sum of electronic and thermal Energies -1799.606251 Eh
Sum of electronic and thermal Enthalpies -1799.605307 Eh
Sum of electronic and thermal Free Energies -1799.699347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4571 3.1962 -1.7527 6.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9655 -161.2622 -187.1746 3.4652 0.2629 4.8898

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